211 datasets found

In this document, we present a fine-tuned version of the universal machine-learning po- tential (uMLP) CHGNet to accurately model MnxOyHz clusters on fcc-Co Surfaces. The pdf...

<p>We establish a quantitative relation between the altermagnetic spin-splitting and different higher order multipoles of the charge and magnetization density around the...

<p>This repository accompanies the manuscript <em>“Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry...

This Dataset is for the paper Molecular Simulations Assisted by an Artificial Intelligence Agent (ArIA). This set contains codes and full datasets used to reproduce the results...

<p>The precise atomic-scale structure around Eu²⁺activators in the...

<p>AMaRaNTA stands for <strong>A</strong>utomating <strong>M</strong>agnetic pa<strong>RA</strong>meters...

This dataset contains the raw temperature dependent fluorescence decays measured using a FLS980 (Edinburgh Instruments) with the F980 software, the raw magnetic field dependent...

This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries. For the radicals, only...

This dataset contains DFT and TD-DFT output files on neutral diradicals, cationic mixed valence compound and anionic mixed valence compounds discussed in the publication...

<p>We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide...

<p>We present a high-throughput computational screening for fast lithium-ion conductors aimed at identifying candidate materials for application in all-solid-state...

Taming the Captodative Glycyl Radical for Nickel-Photocatalytic Cross-Coupling with Alkyl Chlorides. The captodatively stabilized glycyl radical was engaged in nickel...

<p>Germanium–silicon–germanium (Ge/Si_xGe_1-x) heterostructures have emerged as a prominent platform for...

<p>We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide...

We analyze the effects on the structural and electronic properties of vanadium dioxide (VO₂) of adding an empirical inter-atomic potential within the density-functional theory+V...

<p>This dataset presents the results of a comprehensive crystal structure search for ternary compounds in the Lu–N–H system. Thousands of candidate structures...

<p>The strongly constrained and appropriately normed (SCAN) meta-GGA functional is a milestone achievement of electronic structure theory. Recently, a revised and restored...

We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically...

<p>We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide...

<p>Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new...